3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid

C14H17NO3 — CID 76936167

IUPAC3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCOCC1
InChIInChI=1S/C14H17NO3/c1-11-10-12(3-5-14(16)17)2-4-13(11)15-6-8-18-9-7-15/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeyATCLZMQTUXZOEX-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.93
Rot. Bonds3

About 3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid

3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid (PubChem CID 76936167) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
PubChem CID76936167
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCOCC1
InChIInChI=1S/C14H17NO3/c1-11-10-12(3-5-14(16)17)2-4-13(11)15-6-8-18-9-7-15/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeyATCLZMQTUXZOEX-UHFFFAOYSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206
3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936213
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 76936142
lithium;3-methyl-4-morpholin-4-ylbenzoic acid;hydroxide
CID 159941307
(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
CID 81464930
3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76904042
1-(5-methyl-2-morpholin-4-ylphenyl)ethanone
CID 117312505
(Z)-3-(4-morpholin-4-yl-3-propan-2-ylphenyl)prop-2-enamide
CID 170877788
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid (CID 76936167) is 3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N1CCOCC1.
What is the InChIKey of 3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid?
The InChIKey is ATCLZMQTUXZOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11-10-12(3-5-14(16)17)2-4-13(11)15-6-8-18-9-7-15/h2-5,10H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid?
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 76936167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).